GENERAL INFO

Title: 000224593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.345144086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4264 1.6382 -0.2656 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6101 -85.6817 -89.8376 9.5974 4.5241 2.7809

JOB |

Energies

Energy Value Units
SCF Done: -596.345111821 Eh
Zero-point correction 0.328450 Eh
Thermal correction to Energy 0.346688 Eh
Thermal correction to Enthalpy 0.347632 Eh
Thermal correction to Gibbs Free Energy 0.278991 Eh
Sum of electronic and zero-point Energies -596.016661 Eh
Sum of electronic and thermal Energies -595.998424 Eh
Sum of electronic and thermal Enthalpies -595.997480 Eh
Sum of electronic and thermal Free Energies -596.066121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4010 -1.6968 0.3135 4.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3463 -85.8439 -90.1567 -11.1888 -4.2998 2.4564

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